furametpyr_CONF2_octanol

Title:	furametpyr_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422375
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
furametpyr_CONF2_octanol
Cl	1.076812	1.686350	-0.513340
O	-3.697799	0.980784	1.146762
O	2.121726	-1.294969	2.684865
N	0.215284	-0.908414	1.569749
N	3.244926	0.385612	-1.291458
N	4.054631	-0.641022	-1.016959
C	-3.874364	0.695315	-0.243561
C	-2.659895	-0.122604	-0.589546
C	-2.399016	0.645449	1.617103
C	-1.807758	-0.159288	0.495447
C	-3.918841	1.994409	-1.043132
C	-5.167624	-0.089148	-0.413820
C	-0.613214	-0.866337	0.436619
C	-2.344618	-0.763062	-1.775117
C	-1.609940	1.896130	1.970271
C	-0.310489	-1.556294	-0.735553
C	-1.158526	-1.483795	-1.832347
C	1.571106	-0.963345	1.646115
C	2.366706	-0.597409	0.465582
C	3.555429	-1.238067	0.044649
C	2.225371	0.443963	-0.428718
C	4.207465	-2.440129	0.627502
C	3.529632	1.283786	-2.385429
H	-2.513971	0.037628	2.524473
H	-2.996831	2.566299	-0.928414
H	-4.751645	2.622132	-0.720044
H	-4.051745	1.790446	-2.106766
H	-5.141318	-1.024804	0.146442
H	-5.339671	-0.331156	-1.463530
H	-6.023519	0.493212	-0.067097
H	-3.005348	-0.724824	-2.632525
H	-1.468186	2.537522	1.100009
H	-2.133824	2.470489	2.735672
H	-0.627691	1.641375	2.368025
H	0.582412	-2.163409	-0.796451
H	-0.896597	-2.020987	-2.734674
H	-0.249421	-1.035922	2.459988
H	3.528354	-3.293393	0.649272
H	5.077872	-2.718710	0.035510
H	4.534591	-2.260826	1.650764
H	2.701293	1.312016	-3.090737
H	3.729526	2.290842	-2.023046
H	4.412312	0.911975	-2.895450

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.694070
O2	C9	1.421446
O2	C7	1.430268
O3	C18	1.221539
N4	C13	1.404337
N4	C18	1.359081
N4	H37	1.012292
N5	N6	1.336020
N5	C23	1.443796
N5	C21	1.336869
N6	C20	1.316312
C7	C11	1.526086
C7	C8	1.504537
C7	C12	1.522134
C8	C10	1.380106
C8	C14	1.383895
C9	C15	1.520385
C9	H24	1.098172
C9	C10	1.501766
C10	C13	1.389358
C11	H25	1.091018
C11	H26	1.091780
C11	H27	1.091138
C12	H30	1.091749
C12	H28	1.090888
C12	H29	1.090898
C13	C16	1.393438
C14	C17	1.389081
C14	H31	1.083132
C15	H34	1.089918
C15	H32	1.090337
C15	H33	1.090954
C16	H35	1.081466
C16	C17	1.388301
C17	H36	1.082301
C18	C19	1.469880
C19	C21	1.379929
C19	C20	1.414457
C20	C22	1.486547
C22	H38	1.090745
C22	H39	1.088885
C22	H40	1.089140
C23	H42	1.088780
C23	H43	1.085122
C23	H41	1.088302

Solvation input


CPCM Dielectric	-0.02980203Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1434.88533550	Eh
Nuclear Repulsion	2192.59194260	Eh
Electronic Energy	-3627.47727809	Eh
One Electron Energy	-6319.12795632	Eh
Two Electron Energy	2691.65067822	Eh
Potential Energy	-2864.89198352	Eh
Kinetic Energy	1430.00664803	Eh
Virial Ratio	2.00341165
Dispersion correction	-0.025403014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.28546	14.40425	-0.88122
y	0.54477	0.09000	0.63477
z	-4.75035	2.68361	-2.06674
μ [Debye]			5.93438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1434.8853355	Eh
Final Single Point Energy	-1434.91073851
CPCM Dielectric	-0.02980203	Eh
Nuclear Repulsion	2192.5919426	Eh
Dispersion correction	-0.025403014	Eh

Report data

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